2-(2-chloroethyl)-5-phenyl-1,3-oxazole

• ChemBase ID: 274731
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: n1c(oc(c1)c1ccccc1)CCCl
• Canonical SMILES: ClCCc1ncc(o1)c1ccccc1
• InChI: InChI=1S/C11H10ClNO/c12-7-6-11-13-8-10(14-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: FYRYDSVGRXCULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-5-phenyl-1,3-oxazole
• IUPAC Traditional name: 2-(2-chloroethyl)-5-phenyl-1,3-oxazole
• Synonyms: 2-(2-chloroethyl)-5-phenyl-1,3-oxazole

Database IDs

• MDL Number: MFCD11103578
• PubChem SID: 164330641
• PubChem CID: 43144279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3797617
• LogD (pH = 7.4): 2.3797846
• Log P: 2.379785
• Molar Refractivity: 55.6744 cm^3
• Polarizability: 22.678146 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%